3,4-dihydro-2H-quinolin-1-yl-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone

C25H24N4O3S — CID 71217138

IUPAC3,4-dihydro-2H-quinolin-1-yl-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(C(=O)N4CCCc5ccccc54)c3n2)cc1
InChIInChI=1S/C25H24N4O3S/c1-16(2)33(31,32)19-11-9-17(10-12-19)21-15-27-24-23(28-21)20(14-26-24)25(30)29-13-5-7-18-6-3-4-8-22(18)29/h3-4,6,8-12,14-16H,5,7,13H2,1-2H3,(H,26,27)
InChIKeyCIRMREAQJOMENA-UHFFFAOYSA-N
MW460.56 g/mol
LogP4.40
Rot. Bonds4

About 3,4-dihydro-2H-quinolin-1-yl-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone

3,4-dihydro-2H-quinolin-1-yl-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone (PubChem CID 71217138) has the molecular formula C25H24N4O3S and a molecular weight of 460.56 g/mol. Its IUPAC name is 3,4-dihydro-2H-quinolin-1-yl-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-2H-quinolin-1-yl-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone
PubChem CID71217138
Molecular FormulaC25H24N4O3S
Molecular Weight460.56 g/mol
Exact Mass460.16
IUPAC Name3,4-dihydro-2H-quinolin-1-yl-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(C(=O)N4CCCc5ccccc54)c3n2)cc1
InChIInChI=1S/C25H24N4O3S/c1-16(2)33(31,32)19-11-9-17(10-12-19)21-15-27-24-23(28-21)20(14-26-24)25(30)29-13-5-7-18-6-3-4-8-22(18)29/h3-4,6,8-12,14-16H,5,7,13H2,1-2H3,(H,26,27)
InChIKeyCIRMREAQJOMENA-UHFFFAOYSA-N
XLogP4.40
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-quinolin-1-yl-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone?
The IUPAC name of 3,4-dihydro-2H-quinolin-1-yl-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone (CID 71217138) is 3,4-dihydro-2H-quinolin-1-yl-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone.
What is the SMILES notation for 3,4-dihydro-2H-quinolin-1-yl-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone?
The canonical SMILES for 3,4-dihydro-2H-quinolin-1-yl-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone is CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(C(=O)N4CCCc5ccccc54)c3n2)cc1.
What is the InChIKey of 3,4-dihydro-2H-quinolin-1-yl-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone?
The InChIKey is CIRMREAQJOMENA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3S/c1-16(2)33(31,32)19-11-9-17(10-12-19)21-15-27-24-23(28-21)20(14-26-24)25(30)29-13-5-7-18-6-3-4-8-22(18)29/h3-4,6,8-12,14-16H,5,7,13H2,1-2H3,(H,26,27).
What are the key properties of 3,4-dihydro-2H-quinolin-1-yl-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone?
3,4-dihydro-2H-quinolin-1-yl-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone has a molecular weight of 460.56 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-quinolin-1-yl-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone is sourced from PubChem (CID 71217138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).